Hi Léon
Did you check the set of atomic coordinates read from the cif file for close contacts possibly caused by the periodic boundary conditions?
Best
Matthias
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Hi Matthias,
Thanks for you reply!
I looked at my CIF file in various visualization software and it looked okay there. Is there a way to check this via CP2K to be sure?
I also have some preliminary results of some ongoing calculations with DIIS/FULL_ALL and DIIS/FULL_SINGLE_INVERSE and these seem to be a bit faster than CG but reaching convergence is still a big issue (see attachments).
Best,
Léon
Hi Léon
You are using CP2K version 8.2. Newer CP2K versions perform a distance check for CP2K/Quickstep by default (see also this input keyword) when the system is smaller than 2000 atoms and prints a warning if a small distance is found.
You can download a pre-compiled binary of CP2K 2023.1 here, which is sufficient for that initial check.
HTH
Matthias
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Hi Léon
You can export cell and coordinates as a POSCAR file in VESTA and from that file you can easily cut&paste CP2K’s &CELL and &COORD section.
HTH
Matthias
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Hi Léon
Try
&CELL
A 10.2988004684 0.0000000000 0.0000000000
B 0.0000000000 11.3549995422 0.0000000000
C
0.0000000000 0.0000000000 49.3899002075
&END CELL
&COORD
O
9.300228691 0.000000000 19.999946640
O 9.300228691 3.784962059 19.999946640
O 9.300228691 7.570037822 19.999946640
. . . further 69 O atoms
36 Ti atoms
&END COORD
HTH
Matthias
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